1,1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecane-1-thiol

C10H3F19S — CID 57165195

IUPAC1,1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecane-1-thiol
SMILESFC(F)(S)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H3F19S/c11-2(12,1-3(13,14)30)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h30H,1H2
InChIKeyUBQSMISCRBBZEX-UHFFFAOYSA-N
MW516.16 g/mol
LogP6.91
Rot. Bonds8

About 1,1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecane-1-thiol

1,1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecane-1-thiol (PubChem CID 57165195) has the molecular formula C10H3F19S and a molecular weight of 516.16 g/mol. Its IUPAC name is 1,1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecane-1-thiol.

Molecular Properties

Compound Name1,1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecane-1-thiol
PubChem CID57165195
Molecular FormulaC10H3F19S
Molecular Weight516.16 g/mol
Exact Mass515.97
IUPAC Name1,1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecane-1-thiol
SMILESFC(F)(S)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H3F19S/c11-2(12,1-3(13,14)30)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h30H,1H2
InChIKeyUBQSMISCRBBZEX-UHFFFAOYSA-N
XLogP6.91
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.16
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecane-1-thiol?
The IUPAC name of 1,1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecane-1-thiol (CID 57165195) is 1,1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecane-1-thiol.
What is the SMILES notation for 1,1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecane-1-thiol?
The canonical SMILES for 1,1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecane-1-thiol is FC(F)(S)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecane-1-thiol?
The InChIKey is UBQSMISCRBBZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3F19S/c11-2(12,1-3(13,14)30)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h30H,1H2.
What are the key properties of 1,1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecane-1-thiol?
1,1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecane-1-thiol has a molecular weight of 516.16 g/mol, XLogP of 6.91, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecane-1-thiol is sourced from PubChem (CID 57165195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).